[(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C30H49N10O23P4+ — CID 160960284

About [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 160960284) has the molecular formula C30H49N10O23P4+ and a molecular weight of 1041.66 g/mol. Its IUPAC name is [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 160960284
• Molecular Formula: C30H49N10O23P4+
• Molecular Weight: 1041.66 g/mol
• Exact Mass: 1041.19
• IUPAC Name: [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: C=C1NC(N)=Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)(O)O)[C@@H](OC(C)C)[C@H]1OC
• InChI: InChI=1S/C30H48N10O23P4/c1-12(2)59-22-17(61-28(23(22)54-5)39-10-33-18-13(3)34-29(31)35-24(18)39)9-58-67(52,53)56-7-15(63-65(47,48)49)14(62-64(44,45)46)6-55-66(50,51)57-8-16-20(41)21(42)27(60-16)40-11-38(4)19-25(40)36-30(32)37-26(19)43/h10-12,14-17,20-23,27-28,41-42H,3,6-9H2,1-2,4-5H3,(H11-,31,32,34,35,36,37,43,44,45,46,47,48,49,50,51,52,53)/p+1/t14-,15-,16-,17-,20-,21-,22-,23-,27-,28-/m1/s1
• InChIKey: SWXQWIATQDNYIT-DIPFTIMZSA-O
• XLogP: -2.90
• TPSA: 471.23 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.66
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 160960284) is [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is C=C1NC(N)=Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)(O)O)[C@@H](OC(C)C)[C@H]1OC.

What is the InChIKey of [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is SWXQWIATQDNYIT-DIPFTIMZSA-O. The full InChI is InChI=1S/C30H48N10O23P4/c1-12(2)59-22-17(61-28(23(22)54-5)39-10-33-18-13(3)34-29(31)35-24(18)39)9-58-67(52,53)56-7-15(63-65(47,48)49)14(62-64(44,45)46)6-55-66(50,51)57-8-16-20(41)21(42)27(60-16)40-11-38(4)19-25(40)36-30(32)37-26(19)43/h10-12,14-17,20-23,27-28,41-42H,3,6-9H2,1-2,4-5H3,(H11-,31,32,34,35,36,37,43,44,45,46,47,48,49,50,51,52,53)/p+1/t14-,15-,16-,17-,20-,21-,22-,23-,27-,28-/m1/s1.

What are the key properties of [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1041.66 g/mol, XLogP of -2.90, 22 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-4-[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,3-diphosphonooxybutyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 160960284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).